2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

C12H12N2O4 — CID 43477593

IUPAC2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1cc(C)n(Cc2occc2C(=O)O)c(=O)n1
InChIInChI=1S/C12H12N2O4/c1-7-5-8(2)14(12(17)13-7)6-10-9(11(15)16)3-4-18-10/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyUTSACOWACVLCJJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.20
Rot. Bonds3

About 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 43477593) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID43477593
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1cc(C)n(Cc2occc2C(=O)O)c(=O)n1
InChIInChI=1S/C12H12N2O4/c1-7-5-8(2)14(12(17)13-7)6-10-9(11(15)16)3-4-18-10/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyUTSACOWACVLCJJ-UHFFFAOYSA-N
XLogP1.20
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485598
2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 66342030
1-[2-(furan-2-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 62016952
2-[(4-methylpyrazol-1-yl)methyl]furan-3-carboxylic acid
CID 60873102
2-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 62880492
1-[[3-(aminomethyl)phenyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 16782206
2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylic acid
CID 43477614
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid
CID 43477648
1-[[4-(ethylamino)-2-pyridinyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 79250857

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (CID 43477593) is 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is Cc1cc(C)n(Cc2occc2C(=O)O)c(=O)n1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is UTSACOWACVLCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-5-8(2)14(12(17)13-7)6-10-9(11(15)16)3-4-18-10/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).